CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17577_s0 (6478)

Formula C₁₂H₂₃NO₂S₂

MW 277.44

InChIKey UEFURMXXHJCLJP-DLGLGFIGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.3367

PSA 124.26

MR 78.4254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.94905

PM7_Total_Energy_ev -2916.49526

PM7_Electronic_Energy_ev -18673.25693

PM7_Dipole_Debye 3.245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 331.18

PM7_COSMO_Volue_cubic_ang 358.38

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.7069347475832437

OPENEYE_Name ~{S}-[(3~{R})-8-amino-8-oxo-3-sulfanyl-octyl] 2-methylpropanethioate

SMILES C(=O)(CCCCC(CCSC(=O)C(C)C)S)N

Canonical_SMILES S[C@@H](CCSC(=O)C(C)C)CCCCC(=O)N

InChI 1/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)/f/h13H2

InChI_3D 1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)/t10-/m1/s1

AuxInfo 1/1/N:3,4,7,6,8,5,9,10,11,12,1,2,13,14,15,16,17/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;;s9;s2s3s4;s8s9;s1;d1;d2;s12;s2s10;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s16;/rC:;-5,-6.9282,0;-6.366,-7.2942,0;-4.634,-8.2942,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-3.5,-6.0622,0;-5.5,-7.7942,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-5.5,-6.0622,0;-3.366,-3.8301,0;-4,-6.9282,0;-6.116,-6.8612,0;-6.616,-7.7272,0;-6.799,-7.0442,0;-4.884,-8.7272,0;-4.384,-7.8612,0;-4.201,-8.5442,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-5.75,-8.2272,0;-2.067,-4.5801,0;-.25,1.299,0;-1,.866,0;-3.366,-3.3301,0;

Duplicates ChEBI17577_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17577_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17577_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17577_s0.sdf

Formula	C₁₂H₂₃NO₂S₂
MW	277.44
InChIKey	UEFURMXXHJCLJP-DLGLGFIGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.3367
PSA	124.26
MR	78.4254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.94905
PM7_Total_Energy_ev	-2916.49526
PM7_Electronic_Energy_ev	-18673.25693
PM7_Dipole_Debye	3.245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	331.18
PM7_COSMO_Volue_cubic_ang	358.38
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.7069347475832437
OPENEYE_Name	~{S}-[(3~{R})-8-amino-8-oxo-3-sulfanyl-octyl] 2-methylpropanethioate
SMILES	C(=O)(CCCCC(CCSC(=O)C(C)C)S)N
Canonical_SMILES	S[C@@H](CCSC(=O)C(C)C)CCCCC(=O)N
InChI	1/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)/f/h13H2
InChI_3D	1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)/t10-/m1/s1
AuxInfo	1/1/N:3,4,7,6,8,5,9,10,11,12,1,2,13,14,15,16,17/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;;s9;s2s3s4;s8s9;s1;d1;d2;s12;s2s10;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s16;/rC:;-5,-6.9282,0;-6.366,-7.2942,0;-4.634,-8.2942,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-3.5,-6.0622,0;-5.5,-7.7942,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-5.5,-6.0622,0;-3.366,-3.8301,0;-4,-6.9282,0;-6.116,-6.8612,0;-6.616,-7.7272,0;-6.799,-7.0442,0;-4.884,-8.7272,0;-4.384,-7.8612,0;-4.201,-8.5442,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-5.75,-8.2272,0;-2.067,-4.5801,0;-.25,1.299,0;-1,.866,0;-3.366,-3.3301,0;
Duplicates	ChEBI17577_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17577_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17577_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17577_s0.sdf